(10R,11S,15S,16R)-13-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide

C30H25N3O7 — CID 98537600

About (10R,11S,15S,16R)-13-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide

(10R,11S,15S,16R)-13-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide (PubChem CID 98537600) has the molecular formula C30H25N3O7 and a molecular weight of 539.54 g/mol. Its IUPAC name is (10R,11S,15S,16R)-13-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide.

Molecular Properties

• Compound Name: (10R,11S,15S,16R)-13-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
• PubChem CID: 98537600
• Molecular Formula: C30H25N3O7
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.17
• IUPAC Name: (10R,11S,15S,16R)-13-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
• SMILES: COc1ccc(OC)c(NC(=O)[C@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)c1
• InChI: InChI=1S/C30H25N3O7/c1-37-18-9-12-22(38-2)19(14-18)31-28(34)27-26-25(21-10-7-16-5-3-4-6-20(16)33(21)27)29(35)32(30(26)36)17-8-11-23-24(13-17)40-15-39-23/h3-14,21,25-27H,15H2,1-2H3,(H,31,34)/t21-,25-,26+,27-/m1/s1
• InChIKey: OUVMHTRJLYGUCD-ORZNUPDKSA-N
• XLogP: 3.46
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10R,11S,15S,16R)-13-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?

The IUPAC name of (10R,11S,15S,16R)-13-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide (CID 98537600) is (10R,11S,15S,16R)-13-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide.

What is the SMILES notation for (10R,11S,15S,16R)-13-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?

The canonical SMILES for (10R,11S,15S,16R)-13-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide is COc1ccc(OC)c(NC(=O)[C@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)c1.

What is the InChIKey of (10R,11S,15S,16R)-13-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?

The InChIKey is OUVMHTRJLYGUCD-ORZNUPDKSA-N. The full InChI is InChI=1S/C30H25N3O7/c1-37-18-9-12-22(38-2)19(14-18)31-28(34)27-26-25(21-10-7-16-5-3-4-6-20(16)33(21)27)29(35)32(30(26)36)17-8-11-23-24(13-17)40-15-39-23/h3-14,21,25-27H,15H2,1-2H3,(H,31,34)/t21-,25-,26+,27-/m1/s1.

What are the key properties of (10R,11S,15S,16R)-13-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?

(10R,11S,15S,16R)-13-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide has a molecular weight of 539.54 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11S,15S,16R)-13-(1,3-benzodioxol-5-yl)-N-(2,5-dimethoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide is sourced from PubChem (CID 98537600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).